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AcInPb

Alexandria ALEX

Alex-ID: agm005643341 · 空间群: Cmcm (#63)

基础信息

化学式
AcInPb
Alex-ID
agm005643341
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
199.47
ų
晶胞参数 a
6.1575
Å
晶胞参数 b
6.9823
Å
晶胞参数 c
5.5681
Å
α 角
90.00
°
β 角
123.57
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcInPb
Ac
2.00 · 33.3%
In
2.00 · 33.3%
Pb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1245
eV/atom
形成能
-0.3379
eV/atom
校正后总能量
-23.2005
eV
原始总能量
-23.2005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0237
eV
费米能级态密度
4.1293
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

Ac3Pb4 Ac2InPb5 AcIn3

计算时间

2023-06-17 16:47:17.978532

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643341).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005643341
data_agm005643341
_cell_length_a     6.15753
_cell_length_b     6.98230
_cell_length_c     5.56813
_cell_angle_alpha  90.00000
_cell_angle_beta   123.56797
_cell_angle_gamma  90.00000
_cell_volume       199.47080
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.66274 0.75000 0.82548 1.00000
  Ac2 Ac 0.33726 0.25000 0.17452 1.00000
  In1 In 0.30706 0.75000 0.11413 1.00000
  In2 In 0.69294 0.25000 0.88587 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
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